CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS cis	¹A^'
1	3	yes	C1 cis	¹A^'

State

Conformation

minimum conformation

conformer description

state description

CS cis

¹A^'

yes

C1 cis

¹A^'

Conformer 1 (CS cis)

Jump to S1C2 S1C3

Energy calculated at mPW1PW91/6-31G

	hartrees
Energy at 0K	-209.077721
Energy at 298.15K	-209.083924
HF Energy	-209.077721
Nuclear repulsion energy	118.567555

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at mPW1PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3660	3464	23.49
2	A'	3174	3004	17.17
3	A'	3070	2906	51.23
4	A'	3041	2879	80.22
5	A'	1773	1678	407.57
6	A'	1575	1491	18.72
7	A'	1516	1435	4.26
8	A'	1508	1427	2.70
9	A'	1436	1359	18.78
10	A'	1356	1283	90.09
11	A'	1194	1130	29.00
12	A'	1041	986	47.35
13	A'	616	583	17.08
14	A'	350	331	8.75
15	A"	3142	2974	31.70
16	A"	1538	1456	11.09
17	A"	1179	1116	1.03
18	A"	1059	1002	0.39
19	A"	726	687	202.36
20	A"	221	209	0.21
21	A"	131	124	0.01

Unscaled Zero Point Vibrational Energy (zpe) 16652.0 cm^-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 15762.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G

A	B	C
1.48422	0.14417	0.13475

See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.273	-0.757	0.000
O2	1.413	-1.245	0.000
N3	0.000	0.575	0.000
C4	-1.336	1.140	0.000
H5	-0.634	-1.380	0.000
H6	0.795	1.196	0.000
H7	-2.065	0.326	0.000
H8	-1.512	1.752	0.889
H9	-1.512	1.752	-0.889

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2393	1.3597	2.4874	1.1003	2.0222	2.5770	3.2057	3.2057
O2	1.2393		2.3039	3.6388	2.0509	2.5187	3.8160	4.2814	4.2814
N3	1.3597	2.3039		1.4502	2.0544	1.0095	2.0796	2.1128	2.1128
C4	2.4874	3.6388	1.4502		2.6151	2.1316	1.0923	1.0939	1.0939
H5	1.1003	2.0509	2.0544	2.6151		2.9459	2.2264	3.3719	3.3719
H6	2.0222	2.5187	1.0095	2.1316	2.9459		2.9894	2.5345	2.5345
H7	2.5770	3.8160	2.0796	1.0923	2.2264	2.9894		1.7688	1.7688
H8	3.2057	4.2814	2.1128	1.0939	3.3719	2.5345	1.7688		1.7778
H9	3.2057	4.2814	2.1128	1.0939	3.3719	2.5345	1.7688	1.7778

picture of N-methylformamide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	124.533	C1	N3	H6	116.419
O2	C1	N3	124.800	O2	C1	H5	122.361
N3	C1	H5	112.839	N3	C4	H7	108.946
N3	C4	H8	111.528	N3	C4	H9	111.528
C4	N3	H6	119.048	H7	C4	H8	108.007
H7	C4	H9	108.007	H8	C4	H9	108.701

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.363
2	O	-0.469
3	N	-0.639
4	C	-0.314
5	H	0.136
6	H	0.354
7	H	0.189
8	H	0.190
9	H	0.190

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-3.342	3.022	0.000	4.506
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.533	4.418	0.000
y	4.418	-24.344	0.000
z	0.000	0.000	-24.729

Traceless
	x	y	z
x	-1.996	4.418	0.000
y	4.418	1.287	0.000
z	0.000	0.000	0.709

Polar
3z²-r²	1.418
x²-y²	-2.189
xy	4.418
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.333	-1.155	0.000
y	-1.155	5.383	0.000
z	0.000	0.000	2.726

<r²> (average value of r²) Å²

<r²>	89.842
(<r²>)^1/2	9.478

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at mPW1PW91/6-31G

	hartrees
Energy at 0K	-209.077721
Energy at 298.15K	-209.083924
HF Energy	-209.077721
Nuclear repulsion energy	118.567555

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at mPW1PW91/6-31G

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G

A	B	C
1.48422	0.14417	0.13475

See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at mPW1PW91/6-31G

	hartrees
Energy at 0K	-209.079642
Energy at 298.15K	-209.085904
HF Energy	-209.079642
Nuclear repulsion energy	120.871544

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at mPW1PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3692	3495	25.39
2	A	3205	3034	0.67
3	A	3151	2982	32.84
4	A	3078	2914	26.74
5	A	3062	2898	116.50
6	A	1754	1660	256.80
7	A	1598	1513	96.71
8	A	1556	1473	14.60
9	A	1538	1456	41.41
10	A	1488	1408	26.41
11	A	1441	1364	17.49
12	A	1268	1200	56.38
13	A	1191	1127	36.65
14	A	1184	1121	1.58
15	A	1044	989	1.87
16	A	989	937	16.86
17	A	784	742	0.65
18	A	619	586	135.10
19	A	363	344	56.68
20	A	305	288	15.47
21	A	90	85	0.95

Unscaled Zero Point Vibrational Energy (zpe) 16698.4 cm^-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 15806.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G

A	B	C
0.65028	0.20453	0.16032

See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.861	0.447	-0.000
O2	1.392	-0.673	0.001
N3	-0.481	0.660	-0.011
C4	-1.425	-0.449	0.002
H5	1.447	1.378	0.007
H6	-0.825	1.605	0.045
H7	-2.424	-0.077	-0.226
H8	-1.136	-1.185	-0.749
H9	-1.442	-0.949	0.975

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2399	1.3593	2.4554	1.0995	2.0453	3.3340	2.6863	2.8642
O2	1.2399		2.2993	2.8254	2.0516	3.1784	3.8682	2.6861	3.0084
N3	1.3593	2.2993		1.4562	2.0578	1.0062	2.0886	2.0931	2.1176
C4	2.4554	2.8254	1.4562		3.4037	2.1396	1.0899	1.0912	1.0940
H5	1.0995	2.0516	2.0578	3.4037		2.2838	4.1417	3.7167	3.8337
H6	2.0453	3.1784	1.0062	2.1396	2.2838		2.3360	2.9174	2.7867
H7	3.3340	3.8682	2.0886	1.0899	4.1417	2.3360		1.7775	1.7799
H8	2.6863	2.6861	2.0931	1.0912	3.7167	2.9174	1.7775		1.7669
H9	2.8642	3.0084	2.1176	1.0940	3.8337	2.7867	1.7799	1.7669

picture of N-methylformamide state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.365	C1	N3	H6	118.927
O2	C1	N3	124.343	O2	C1	H5	122.448
N3	C1	H5	113.208	N3	C4	H7	109.391
N3	C4	H8	109.668	N3	C4	H9	111.481
C4	N3	H6	119.539	H7	C4	H8	109.165
H7	C4	H9	109.178	H8	C4	H9	107.917

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.354
2	O	-0.469
3	N	-0.645
4	C	-0.323
5	H	0.145
6	H	0.343
7	H	0.183
8	H	0.229
9	H	0.183

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-3.141	2.806	0.000	4.212
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.559	3.065	0.000
y	3.065	-21.917	0.000
z	0.000	0.000	-24.753

Traceless
	x	y	z
x	-2.224	3.065	0.000
y	3.065	3.239	0.000
z	0.000	0.000	-1.015

Polar
3z²-r²	-2.031
x²-y²	-3.642
xy	3.065
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.738	-0.257	0.000
y	-0.257	4.719	0.000
z	0.000	0.000	2.717

<r²> (average value of r²) Å²

<r²>	78.690
(<r²>)^1/2	8.871

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HCONHCH3 (N-methylformamide)

using model chemistry: mPW1PW91/6-31G

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

All results from a given calculation for HCONHCH₃ (N-methylformamide)